ACCESSION: MSBNK-UFZ-UA002103
RECORD_TITLE: 1,4-Chrysenequinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 21

CH$NAME: 1,4-Chrysenequinone
CH$NAME: chrysene-1,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₀O₂
CH$EXACT_MASS: 258.0681
CH$SMILES: O=C\4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4
CH$IUPAC: InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
CH$LINK: CAS 2304-83-8
CH$LINK: PUBCHEM CID:180933
CH$LINK: INCHIKEY UORKIKBNUWJNJF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 157435
CH$LINK: COMPTOX DTXSID90143571

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 259.0754
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-001i-0090000000-feb0c9964dea170384aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.0693 C15H9+ 1 189.0699 -3.05
  203.085 C16H11+ 1 203.0855 -2.5
  217.0642 C16H9O+ 1 217.0648 -2.49
  231.0796 C17H11O+ 1 231.0804 -3.68
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  189.0693 2012.5 4
  203.085 9152.2 21
  217.0642 5615.5 13
  231.0796 416199.5 999
//